LAMMPS (11 Aug 2017)
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#### 3D droplet oscilation using many-body DPD simulation            ###
####                                                                 ###
#### Created  : Zhen Li (zhen_li@brown.edu)                          ###
####            Division of Applied Mathematics, Brown University.   ###
####                                                                 ###
#### mDPD parameters follow the choice of the publication:           ###
#### Z. Li et al. "Three dimensional flow structures in a moving     ###
#### droplet on substrate: a dissipative particle dynamics study"    ###
#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366     ###
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units 		        lj
dimension	        3
boundary	        p p p
neighbor	        0.3 bin
neigh_modify        every 1 delay 0 check yes

atom_style	        mdpd

region     mdpd     block -25 25 -10 10 -10 10 units box
create_box          1 mdpd
Created orthogonal box = (-25 -10 -10) to (25 10 10)
  1 by 1 by 1 MPI processor grid

lattice             fcc 6
Lattice spacing in x,y,z = 0.87358 0.87358 0.87358
region     film     block -20 20 -7.5 7.5 -2.0 2.0 units box
create_atoms        1 region film
Created 14333 atoms

pair_style          hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598
pair_coeff          1 1 mdpd/rhosum  0.75
pair_coeff          1 1 mdpd         -40 25 18.0 1.0 0.75
mass                1 1.0

compute             mythermo all temp
thermo              100
thermo_modify       temp mythermo
thermo_modify       flush yes

velocity            all create 1.0 38497 loop local dist gaussian

fix         mvv     all mvv/dpd

dump        mydump  all atom 100 atom.lammpstrj

#dump       jpg      all image 200 image.*.jpg type type zoom 5 adiam 0.5 #                    view 90 90 box no 0 size 600 200
#dump_modify         jpg pad 4

#dump       avi      all movie 200 movie.avi type type zoom 5 adiam 0.5 #                    view 90 90 box no 0 size 600 200
#dump_modify         avi pad 4

timestep            0.01
run                 4000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.3
  ghost atom cutoff = 1.3
  binsize = 0.65, bins = 77 31 31
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair mdpd/rhosum, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair mdpd, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 9.931 | 9.931 | 9.931 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            1   -13.346542            0   -11.846647   -6.8495478 
     100    1.0321029   -7.2846779            0   -5.7366316  -0.77640205 
     200     1.042287   -6.9534532            0   -5.3901317  -0.27750815 
     300    1.0583027   -6.8483105            0   -5.2609672  -0.30347708 
     400    1.0493719   -6.8648608            0   -5.2909127  -0.15312495 
     500    1.0723786   -6.8341085            0   -5.2256528  0.017227511 
     600    1.0545695   -6.8152957            0   -5.2335517 -0.024362439 
     700    1.0507193   -6.8076033            0   -5.2316344  -0.07101536 
     800    1.0531856   -6.9378568            0   -5.3581886 -0.053943939 
     900    1.0442995   -6.8501126            0   -5.2837726  -0.13347942 
    1000    1.0335049   -6.8883554            0   -5.3382062  -0.18420426 
    1100    1.0287276   -6.8298226            0   -5.2868389  -0.12081558 
    1200    1.0322527   -6.9462828            0   -5.3980117  -0.18047625 
    1300    1.0599443   -6.9449975            0    -5.355192 -0.011763589 
    1400    1.0560932    -6.845479            0   -5.2614498  0.032130055 
    1500    1.0432786   -6.9035877            0    -5.338779  -0.10268662 
    1600     1.064183   -6.9116836            0   -5.3155205 -0.060722129 
    1700    1.0586249   -6.8768278            0   -5.2890013  0.037005566 
    1800    1.0576064   -7.0060193            0   -5.4197204 -0.036211254 
    1900    1.0595141    -6.838741            0   -5.2495807  -0.12395681 
    2000    1.0650509    -6.897976            0   -5.3005111  0.003594807 
    2100    1.0768273   -6.8874245            0   -5.2722962  0.033283489 
    2200    1.0511606   -6.9823162            0   -5.4056854  0.015008427 
    2300    1.0461138   -6.8820601            0   -5.3129988  0.064646933 
    2400    1.0485369   -6.9437148            0   -5.3710191  -0.16534939 
    2500    1.0507221   -6.9394786            0   -5.3635054 -0.098289859 
    2600    1.0518352   -6.8947578            0   -5.3171152 -0.011666785 
    2700    1.0402369   -6.9273377            0   -5.3670913  0.035267073 
    2800    1.0426109    -6.912024            0   -5.3482168  0.049597305 
    2900    1.0358928   -6.9574778            0   -5.4037471 -0.063216561 
    3000    1.0351023   -6.9844192            0   -5.4318742  -0.10323465 
    3100    1.0255005   -6.9382486            0   -5.4001052 -0.073954735 
    3200    1.0150616   -6.9843183            0   -5.4618321 -0.095136405 
    3300    1.0118112   -6.9522082            0   -5.4345973  -0.12686179 
    3400    1.0071522    -6.970158            0   -5.4595351 -0.012487475 
    3500    1.0041758   -6.9773019            0   -5.4711433 -0.098027653 
    3600    1.0189298   -6.9393039            0   -5.4110158  0.061631719 
    3700     1.012442   -6.9341423            0   -5.4155852   0.10442772 
    3800    1.0021246   -6.9594374            0   -5.4563553 -0.081535223 
    3900    1.0165002   -6.9045321            0   -5.3798882 -0.0088283303 
    4000    1.0077099   -6.9145511            0   -5.4030918  0.048349691 
Loop time of 135.409 on 1 procs for 4000 steps with 14333 atoms

Performance: 25522.736 tau/day, 29.540 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.074     | 93.074     | 93.074     |   0.0 | 68.74
Neigh   | 40.192     | 40.192     | 40.192     |   0.0 | 29.68
Comm    | 0.19625    | 0.19625    | 0.19625    |   0.0 |  0.14
Output  | 0.41756    | 0.41756    | 0.41756    |   0.0 |  0.31
Modify  | 1.0706     | 1.0706     | 1.0706     |   0.0 |  0.79
Other   |            | 0.4581     |            |       |  0.34

Nlocal:    14333 ave 14333 max 14333 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11 ave 11 max 11 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    401803 ave 401803 max 401803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803606 ave 803606 max 803606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803606
Ave neighs/atom = 56.0668
Neighbor list builds = 1050
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:02:15
